2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol

C14H20O4S — CID 105094959

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
SMILESCOc1ccc(C)cc1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20O4S/c1-10-3-4-14(18-2)12(7-10)13(15)8-11-5-6-19(16,17)9-11/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3
InChIKeyYXGVKURHNLKQAX-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.86
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol

2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol (PubChem CID 105094959) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
PubChem CID105094959
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
SMILESCOc1ccc(C)cc1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20O4S/c1-10-3-4-14(18-2)12(7-10)13(15)8-11-5-6-19(16,17)9-11/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3
InChIKeyYXGVKURHNLKQAX-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 103524551
2-[(1,1-dioxothian-4-yl)amino]-1-(2-methoxy-5-methylphenyl)ethanol
CID 60910310
1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
[1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105292536
2-(cyclopentylmethoxy)-1-(2-methoxy-5-methylphenyl)ethanol
CID 66324372
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
CID 8869317
[1-(2,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105304658

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol (CID 105094959) is 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol is COc1ccc(C)cc1C(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol?
The InChIKey is YXGVKURHNLKQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10-3-4-14(18-2)12(7-10)13(15)8-11-5-6-19(16,17)9-11/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol?
2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol has a molecular weight of 284.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol is sourced from PubChem (CID 105094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).